5-methoxy-2-[[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methyl]pyran-4-one

C21H27NO3 — CID 56899648

IUPAC5-methoxy-2-[[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methyl]pyran-4-one
SMILESCOc1coc(CN2CCCC(CCc3ccccc3C)C2)cc1=O
InChIInChI=1S/C21H27NO3/c1-16-6-3-4-8-18(16)10-9-17-7-5-11-22(13-17)14-19-12-20(23)21(24-2)15-25-19/h3-4,6,8,12,15,17H,5,7,9-11,13-14H2,1-2H3
InChIKeyKSNASBLXUXOQLS-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.80
Rot. Bonds6

About 5-methoxy-2-[[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methyl]pyran-4-one

5-methoxy-2-[[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methyl]pyran-4-one (PubChem CID 56899648) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 5-methoxy-2-[[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name5-methoxy-2-[[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methyl]pyran-4-one
PubChem CID56899648
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name5-methoxy-2-[[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methyl]pyran-4-one
SMILESCOc1coc(CN2CCCC(CCc3ccccc3C)C2)cc1=O
InChIInChI=1S/C21H27NO3/c1-16-6-3-4-8-18(16)10-9-17-7-5-11-22(13-17)14-19-12-20(23)21(24-2)15-25-19/h3-4,6,8,12,15,17H,5,7,9-11,13-14H2,1-2H3
InChIKeyKSNASBLXUXOQLS-UHFFFAOYSA-N
XLogP3.80
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(cyclohexylmethyl)morpholin-4-yl]methyl]-5-methoxypyran-4-one
CID 56863756
2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5-[(2-methylphenyl)methoxy]pyran-4-one
CID 7178427
(3R)-1-(1H-imidazol-2-ylmethyl)-3-[2-(2-methylphenyl)ethyl]piperidine
CID 42529056
2-[[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]methyl]-5-methoxypyran-4-one;dihydrochloride
CID 154907368
3-(bromomethyl)-1-[(2-methoxyphenyl)methyl]piperidine
CID 80680227
(3S)-1-[(3-cyclopropylimidazol-4-yl)methyl]-3-[2-(2-methylphenyl)ethyl]piperidine
CID 95715894
2-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728614
2-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-5-methoxypyran-4-one
CID 120775872
1-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone
CID 25386216
2-cyclopropyl-1-[(3R)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]ethanone
CID 26390637
3-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]propanamide
CID 75514876
(3-hydroxy-4-methylphenyl)-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 95555458

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methyl]pyran-4-one?
The IUPAC name of 5-methoxy-2-[[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methyl]pyran-4-one (CID 56899648) is 5-methoxy-2-[[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 5-methoxy-2-[[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methyl]pyran-4-one?
The canonical SMILES for 5-methoxy-2-[[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methyl]pyran-4-one is COc1coc(CN2CCCC(CCc3ccccc3C)C2)cc1=O.
What is the InChIKey of 5-methoxy-2-[[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methyl]pyran-4-one?
The InChIKey is KSNASBLXUXOQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-16-6-3-4-8-18(16)10-9-17-7-5-11-22(13-17)14-19-12-20(23)21(24-2)15-25-19/h3-4,6,8,12,15,17H,5,7,9-11,13-14H2,1-2H3.
What are the key properties of 5-methoxy-2-[[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methyl]pyran-4-one?
5-methoxy-2-[[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methyl]pyran-4-one has a molecular weight of 341.45 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 56899648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).